(2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate

C9H6F3NO3 — CID 174725610

IUPAC(2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CNC=CC=C1
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)8(15)16-7(14)6-3-1-2-4-13-5-6/h1-5,13H
InChIKeyIIONLTUGDPPONU-UHFFFAOYSA-N
MW233.15 g/mol
LogP1.18
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate

(2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate (PubChem CID 174725610) has the molecular formula C9H6F3NO3 and a molecular weight of 233.15 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate
PubChem CID174725610
Molecular FormulaC9H6F3NO3
Molecular Weight233.15 g/mol
Exact Mass233.03
IUPAC Name(2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CNC=CC=C1
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)8(15)16-7(14)6-3-1-2-4-13-5-6/h1-5,13H
InChIKeyIIONLTUGDPPONU-UHFFFAOYSA-N
XLogP1.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(trifluoromethyl)-1,2-dihydropyridine-5-carboxylate
CID 130177533
(2,2,2-Trifluoroacetyl) 1,2-dihydropyridine-4-carboxylate
CID 142605858
methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate
CID 148530290
methyl (3E,5Z)-6-amino-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienoate
CID 153688552
methyl (Z,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate
CID 173848448
1H-azepine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 174725611
ethyl 1H-azepine-3-carboxylate
CID 68862146
tert-butyl 1H-azepine-3-carboxylate
CID 69553877
methyl 1H-azepine-3-carboxylate
CID 69639343
propyl 1H-azepine-3-carboxylate
CID 69962281
methyl 1H-azepine-3-carboxylate;hydrochloride
CID 172815700
1H-azepine-3-carboxylate
CID 20488284

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate (CID 174725610) is (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate is O=C(OC(=O)C(F)(F)F)C1=CNC=CC=C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate?
The InChIKey is IIONLTUGDPPONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-9(11,12)8(15)16-7(14)6-3-1-2-4-13-5-6/h1-5,13H.
What are the key properties of (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate?
(2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate has a molecular weight of 233.15 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1H-azepine-3-carboxylate is sourced from PubChem (CID 174725610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).